02 acetate ... water (0.95)From Dataset: Ionic hydrogen bonds – dissociation curvesDataset reference: Řezáč, J., Hobza, P., J. Chem. Theory Comput. (2011), DOI: 10.1021/ct200751e Optimization level: MP2/cc-pVTZ (intermolecular distance scaled by 0.95) Tags: h-bond anion Structure:
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C -0.808438821 -0.243062083 0.038574485 C 0.533554652 0.513743610 -0.070281243 O 1.560611869 -0.214420190 -0.027568739 O 0.465298866 1.764998179 -0.183236969 H -0.854283812 -1.014973034 -0.729785233 H -1.656064871 0.431570596 -0.062379061 H -0.857515936 -0.748947615 1.003461116 H 2.330873599 2.299655936 -0.273118900 O 3.242906407 1.967103125 -0.262282369 H 2.986031078 1.033395194 -0.172058392 save structure as file.. |
| method | counterpoise corrected | remark | value |
| CCSD(T)/CBS | yes | -21.04 |